(2S)-N-butyl-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide

C11H19F3N2O2 — CID 58730383

IUPAC(2S)-N-butyl-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
SMILESCCCCNC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C11H19F3N2O2/c1-4-5-6-15-9(17)8(7(2)3)16-10(18)11(12,13)14/h7-8H,4-6H2,1-3H3,(H,15,17)(H,16,18)/t8-/m0/s1
InChIKeyXLNXCMUPNTXVQI-QMMMGPOBSA-N
MW268.28 g/mol
LogP1.61
Rot. Bonds6

About (2S)-N-butyl-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide

(2S)-N-butyl-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide (PubChem CID 58730383) has the molecular formula C11H19F3N2O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is (2S)-N-butyl-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide.

Molecular Properties

Compound Name(2S)-N-butyl-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
PubChem CID58730383
Molecular FormulaC11H19F3N2O2
Molecular Weight268.28 g/mol
Exact Mass268.14
IUPAC Name(2S)-N-butyl-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
SMILESCCCCNC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C11H19F3N2O2/c1-4-5-6-15-9(17)8(7(2)3)16-10(18)11(12,13)14/h7-8H,4-6H2,1-3H3,(H,15,17)(H,16,18)/t8-/m0/s1
InChIKeyXLNXCMUPNTXVQI-QMMMGPOBSA-N
XLogP1.61
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The IUPAC name of (2S)-N-butyl-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide (CID 58730383) is (2S)-N-butyl-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide.
What is the SMILES notation for (2S)-N-butyl-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The canonical SMILES for (2S)-N-butyl-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide is CCCCNC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)C.
What is the InChIKey of (2S)-N-butyl-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The InChIKey is XLNXCMUPNTXVQI-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H19F3N2O2/c1-4-5-6-15-9(17)8(7(2)3)16-10(18)11(12,13)14/h7-8H,4-6H2,1-3H3,(H,15,17)(H,16,18)/t8-/m0/s1.
What are the key properties of (2S)-N-butyl-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
(2S)-N-butyl-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide has a molecular weight of 268.28 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-butyl-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide is sourced from PubChem (CID 58730383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).